Ab initio Study of Direct Diffusion Pathway for H+, Li+, Na+, K+ Cations into the (3,3), (4,4), and (5,5) Open-Ended Single-Walled Carbon Nanotubes
Yazarlar (3)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
R. Faham Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Fullerenes Nanotubes and Carbon Nanostructures | ||
| Dergi ISSN | 1536-383X Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2012 |
| Cilt / Sayı / Sayfa | 20 / 2 / 163–169 | DOI | 10.1080/1536383X.2010.533310 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84856824065&partnerID=MN8TOARS | ||
| Özet |
| To probe the ability of ions to enter and leave a nanotube interior, we calculated the energetic of a direct diffusion pathway for H +, Li +, Na +, K + cations to move through the (3,3), (4,4) and (5,5) open-ended single-walled carbon nanotubes (SWNTs) with ab initio techniques. For three nanotubes, there is no energy barrier for the Li + ions to enter the open tubes. In fact, there is a net decrease in the energy of the system, showing that the nanotubes actually act as an attractor for the Li + ions. Similar results also hold for the H + and Na + ions into (4,4) nanotube. These ions can easily diffuse and leave the nanotube from other side. H + strongly attract with the (3,3) nanotube but cannot diffuse and is trapped. Our results show that the entry of K + and Na + ions into (3,3) nanotube is forbidden. In contrast, (4,4) and (5,5) nanotubes for H + and K + ions and (5,5) nanotubes for Na + act as ion channels that conduct these ions. In all NT-H systems and (3,3) NT-Li system, the charge transferred between ion and nanotube and nanotube achieve the positive charge. © 2012 Copyright Taylor and Francis Group, LLC. |
| Anahtar Kelimeler |
| ab initio | Carbon nanotubes (SWNTs) | cations | potential energy |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 24 |
| Scopus | 88 |